benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate

C38H56N2O5 — CID 10416430

IUPACbenzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C38H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-36(41)39-34(31-44-29-32-22-16-14-17-23-32)37(42)40-28-21-26-35(40)38(43)45-30-33-24-18-15-19-25-33/h14-19,22-25,34-35H,2-13,20-21,26-31H2,1H3,(H,39,41)/t34-,35-/m0/s1
InChIKeyWNOLFJVFKXXLKS-PXLJZGITSA-N
MW620.88 g/mol
LogP7.90
Rot. Bonds23

About benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate (PubChem CID 10416430) has the molecular formula C38H56N2O5 and a molecular weight of 620.88 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
PubChem CID10416430
Molecular FormulaC38H56N2O5
Molecular Weight620.88 g/mol
Exact Mass620.42
IUPAC Namebenzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C38H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-36(41)39-34(31-44-29-32-22-16-14-17-23-32)37(42)40-28-21-26-35(40)38(43)45-30-33-24-18-15-19-25-33/h14-19,22-25,34-35H,2-13,20-21,26-31H2,1H3,(H,39,41)/t34-,35-/m0/s1
InChIKeyWNOLFJVFKXXLKS-PXLJZGITSA-N
XLogP7.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.88
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate (CID 10416430) is benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is WNOLFJVFKXXLKS-PXLJZGITSA-N. The full InChI is InChI=1S/C38H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-36(41)39-34(31-44-29-32-22-16-14-17-23-32)37(42)40-28-21-26-35(40)38(43)45-30-33-24-18-15-19-25-33/h14-19,22-25,34-35H,2-13,20-21,26-31H2,1H3,(H,39,41)/t34-,35-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 620.88 g/mol, XLogP of 7.90, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10416430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).